3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C12H12FN3O3S — CID 62898823

IUPAC3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(=O)c1cc(F)cc(CSc2n[nH]c(=O)n2C)c1O
InChIInChI=1S/C12H12FN3O3S/c1-6(17)9-4-8(13)3-7(10(9)18)5-20-12-15-14-11(19)16(12)2/h3-4,18H,5H2,1-2H3,(H,14,19)
InChIKeyJTOGKWDJTUAKOP-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.45
Rot. Bonds4

About 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898823) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898823
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(=O)c1cc(F)cc(CSc2n[nH]c(=O)n2C)c1O
InChIInChI=1S/C12H12FN3O3S/c1-6(17)9-4-8(13)3-7(10(9)18)5-20-12-15-14-11(19)16(12)2/h3-4,18H,5H2,1-2H3,(H,14,19)
InChIKeyJTOGKWDJTUAKOP-UHFFFAOYSA-N
XLogP1.45
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 62898823) is 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is CC(=O)c1cc(F)cc(CSc2n[nH]c(=O)n2C)c1O.
What is the InChIKey of 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is JTOGKWDJTUAKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-6(17)9-4-8(13)3-7(10(9)18)5-20-12-15-14-11(19)16(12)2/h3-4,18H,5H2,1-2H3,(H,14,19).
What are the key properties of 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 297.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).